1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C32H28N4O4 — CID 51349165

About 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51349165) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 51349165
• Molecular Formula: C32H28N4O4
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.21
• IUPAC Name: 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CCOc1ccc(-c2cccc(Nc3c(C)noc3-c3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cc3)n2)cn1
• InChI: InChI=1S/C32H28N4O4/c1-3-39-28-16-13-24(19-33-28)26-5-4-6-27(34-26)35-29-20(2)36-40-30(29)23-9-7-21(8-10-23)22-11-14-25(15-12-22)32(17-18-32)31(37)38/h4-16,19H,3,17-18H2,1-2H3,(H,34,35)(H,37,38)
• InChIKey: QMGKOWCAWTZDNO-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 110.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51349165) is 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CCOc1ccc(-c2cccc(Nc3c(C)noc3-c3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cc3)n2)cn1.

What is the InChIKey of 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is QMGKOWCAWTZDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O4/c1-3-39-28-16-13-24(19-33-28)26-5-4-6-27(34-26)35-29-20(2)36-40-30(29)23-9-7-21(8-10-23)22-11-14-25(15-12-22)32(17-18-32)31(37)38/h4-16,19H,3,17-18H2,1-2H3,(H,34,35)(H,37,38).

What are the key properties of 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 532.60 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51349165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).